Search results for "AIC"

1986

Preparation d'oligosiloxanes et de polyarylates avec des groupes mesogenes fixes lateralement

A Monte Carlo Study of Living Polymers in 2D: Effect of Small Chains on Static Properties

1996

A slithering snake algorithm is combined with a binding and breaking chain algorithm to simulate the static behavior of living polymers according to Cates' description. It is shown that this simple two-dimensional simulation on a square lattice gives good agreement with the mean field theory. However, the large amount of small contour length chains for small values of the mean average length 〈L 〉 appears to be one of the reasons for the discrepancies observed between the simulated results and the mean field theory. This finding could explain disagreements between experimental observation and theory. Also, the results are not in favor of a swelling of the greater chains by the smaller one.

KINETICS OF POLYMER EJECTION FROM CAPSID CONFINEMENT: SCALING CONSIDERATIONS AND COMPUTER EXPERIMENT

2012

We investigate the ejection dynamics of a flexible polymer chain out of confined environment by means of scaling considerations and Monte Carlo simulations. Situations of this kind arise in different physical contexts, including a flexible synthetic polymer partially confined in a nanopore and a viral genome partially ejected from its capsid. In the case of cylindric confinement the entropic driving force which pulls the chain out of the pore is argued to be constant once a few persistent lengths are out of the pore. We demonstrate that in this case the ejection dynamics follows a [Formula: see text]-law with elapsed time t. The mean ejection time τ depends nonmonotonically on chain length…

1991

Thermoanalytical studies on an order-disorder transition resulting from supramolecular organization of hydrogen bond motifs in an unpolar (polymer-) matrix are reported. Functional groups having two potential sites for hydrogen bonding (4-carboxyphenylarazole) are located statistically along the polybutadiene backbone. Multistep hydrogen bond formation leads to the formation of association chains whose lengths can be controlled by addition of monofunctional groups (phenylurazole) like in conventional stepgrowth polymers. The association chain length is estimated from the variation of transition enthalpy and «melting» temperature

Polymer chains confined into tubes with attractive walls: A Monte Carlo simulation

1994

A bead-spring off-lattice model of a polymer chain with repulsive interactions among repeating units confined into straight tubes of various cross sections, DT2, is studied by Monte Carlo simulation. We are also varying the chain length from N = 16 to 128 and the strength of a short-range attractive interaction between the repeating units and the walls of the tube. Longitudinal and perpendicular static linear dimensions of the chains are analyzed, as well as the density profile of repeating units across the tube. These data are interpreted in terms of scaling concepts describing the crossover between three-dimensional and quasi-one-dimensional chain conformations and the adsorption transiti…

Basic kinetic model for the reaction yielding linear polyurethanes. II

1995

On the basis of the gradual polyaddition kinetic model developed earlier, an attempt was made to provide a generalized mathematical model for the set of reactions yielding linear polyurethanes. The model is a system of first-order ordinary differential equations. It was assumed at the present stage of this model that the rate constants for the reaction considered do not change. The model developed was then solved numerically. Average molecular weight of the polymer and composition data for oligomers were calculated for a constant volume batch reactor and varied process parameters. The GPC method, which was tested for model urethane oligomers, was employed to verify the model developed. The …

Unified Thermodynamic Modeling of Polymer Solutions: Polyelectrolytes, Proteins, and Chain Molecules

2013

The thermodynamic description of the systems specified in the title requires in general dissimilar theories. This contribution presents an approach that is capable of modeling all of them with a maximum of three adjustable parameters. The Ansatz starts from the Flory–Huggins theory and extends it in a 2-fold manner: The number of segments assigned to the solvent is no longer one but treated as an adjustable parameter to account for the differences in the molecular geometries and in the free volumes of the components. Furthermore, the modeling allows for effects resulting from ternary contacts of the solvent/polymer/polymer type. Examination of the acquired thermodynamic expressions by means…

Structure and dynamics of grafted polymer layers: A Monte Carlo simulation

1991

The bond fluctuation model of polymer chains on lattices is used to study layers of polymers anchored with one end at a hard wall, assuming good solvent conditions and repulsive interactions between the monomers and the wall. Chain lengths from N=10 to N=80 and grafting densities σ from 0.025 to 0.20 are considered, both for the ‘‘quenched’’ case, where the anchor points are kept fixed at randomly chosen surface sites, and the ‘‘annealed’’ case, where lateral diffusion of the anchored ends at the wall is considered. Profiles of monomer density and free end density, chain linear dimensions parallel and perpendicular to the wall, as well as corresponding mean square displacements of inner and…

Monte Carlo simulations of chain dynamics in polymer brushes

1994

The bond-fluctuation model of polymer chains has been used to study layers of end-grafted polymers anchoring at repulsive walls for a broad range of chain length, grafting densities and solvent quality. The dynamics of monomers and associated relaxation times are investigated and interpreted by phenomenological theories and scaling arguments. The case is also considered where a chain is cut off from its anchor point and the chain is subsequently expelled from the brush. Both the velocity with which the chain leaves the brush and the associated conformational changes (chain contraction etc.) are analysed and interpreted in terms of recent theoretical concepts.

Microscopic verification of dynamic scaling in dilute polymer solutions: A molecular-dynamics simulation

1991

The dynamics of a single polymer chain immersed in a large number of solvent particles is studied by molecular dynamics. This is the first simulation where chain length (30, 40, and 60 monomers) and statistical accuracy are sufficient to test the predictions of the Zimm model as a result of the particle-particle interactions: The short-time diffusion constant is in good agreement with the Kirkwood prediction, and the monomer motions exhibit the expected dynamic scaling. The long-range hydrodynamic interaction requires a data analysis that explicitly includes the periodic images via Ewald sums.